(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene

C14H14N5O2S+ — CID 68831616

IUPAC(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene
SMILESCc1c(/N=N/c2sc([N+](=O)[O-])c[n+]2C)c2ccccc2n1C
InChIInChI=1S/C14H14N5O2S/c1-9-13(10-6-4-5-7-11(10)18(9)3)15-16-14-17(2)8-12(22-14)19(20)21/h4-8H,1-3H3/q+1
InChIKeyPPBJUOJRXVFEGZ-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.70
Rot. Bonds3

About (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene

(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene (PubChem CID 68831616) has the molecular formula C14H14N5O2S+ and a molecular weight of 316.37 g/mol. Its IUPAC name is (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene.

Molecular Properties

Compound Name(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene
PubChem CID68831616
Molecular FormulaC14H14N5O2S+
Molecular Weight316.37 g/mol
Exact Mass316.09
IUPAC Name(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene
SMILESCc1c(/N=N/c2sc([N+](=O)[O-])c[n+]2C)c2ccccc2n1C
InChIInChI=1S/C14H14N5O2S/c1-9-13(10-6-4-5-7-11(10)18(9)3)15-16-14-17(2)8-12(22-14)19(20)21/h4-8H,1-3H3/q+1
InChIKeyPPBJUOJRXVFEGZ-UHFFFAOYSA-N
XLogP3.70
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene?
The IUPAC name of (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene (CID 68831616) is (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene.
What is the SMILES notation for (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene?
The canonical SMILES for (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene is Cc1c(/N=N/c2sc([N+](=O)[O-])c[n+]2C)c2ccccc2n1C.
What is the InChIKey of (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene?
The InChIKey is PPBJUOJRXVFEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N5O2S/c1-9-13(10-6-4-5-7-11(10)18(9)3)15-16-14-17(2)8-12(22-14)19(20)21/h4-8H,1-3H3/q+1.
What are the key properties of (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene?
(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene has a molecular weight of 316.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene is sourced from PubChem (CID 68831616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).